CID 112336

Einecs 274-174-3

Structural Information

Molecular Formula
C12H21N2O5
SMILES
CCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O
InChI
InChI=1S/C12H20N2O5/c1-2-3-10-13-4-5-14(10,8-11(15)16)6-7-19-9-12(17)18/h2-9H2,1H3,(H-,15,16,17,18)/p+1
InChIKey
GGMDCBKESLSNCS-UHFFFAOYSA-O
Compound name
2-[1-[2-(carboxymethoxy)ethyl]-2-propyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.14505 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15233 160.4
[M+Na]+ 296.13427 165.7
[M-H]- 272.13777 158.4
[M+NH4]+ 291.17887 175.9
[M+K]+ 312.10821 158.6
[M+H-H2O]+ 256.14231 156.9
[M+HCOO]- 318.14325 176.6
[M+CH3COO]- 332.15890 184.4
[M+Na-2H]- 294.11972 164.1
[M]+ 273.14450 161.2
[M]- 273.14560 161.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.